tert-butyl N-[[6-[3,4-difluoro-2-[2-[3-[1-(methoxymethoxy)cyclobutyl]-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]quinolin-4-yl]methyl]-N-methylcarbamate

C35H42F2N4O5 — CID 178046563

IUPACtert-butyl N-[[6-[3,4-difluoro-2-[2-[3-[1-(methoxymethoxy)cyclobutyl]-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]quinolin-4-yl]methyl]-N-methylcarbamate
SMILESCOCOC1(c2nn(C)c(C)c2CCOc2c(-c3ccc4nccc(CN(C)C(=O)OC(C)(C)C)c4c3)ccc(F)c2F)CCC1
InChIInChI=1S/C35H42F2N4O5/c1-22-25(32(39-41(22)6)35(15-8-16-35)45-21-43-7)14-18-44-31-26(10-11-28(36)30(31)37)23-9-12-29-27(19-23)24(13-17-38-29)20-40(5)33(42)46-34(2,3)4/h9-13,17,19H,8,14-16,18,20-21H2,1-7H3
InChIKeyQYCUGKYTHOGZNR-UHFFFAOYSA-N
MW636.74 g/mol
LogP7.21
Rot. Bonds11

About tert-butyl N-[[6-[3,4-difluoro-2-[2-[3-[1-(methoxymethoxy)cyclobutyl]-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]quinolin-4-yl]methyl]-N-methylcarbamate

tert-butyl N-[[6-[3,4-difluoro-2-[2-[3-[1-(methoxymethoxy)cyclobutyl]-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]quinolin-4-yl]methyl]-N-methylcarbamate (PubChem CID 178046563) has the molecular formula C35H42F2N4O5 and a molecular weight of 636.74 g/mol. Its IUPAC name is tert-butyl N-[[6-[3,4-difluoro-2-[2-[3-[1-(methoxymethoxy)cyclobutyl]-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]quinolin-4-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-[3,4-difluoro-2-[2-[3-[1-(methoxymethoxy)cyclobutyl]-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]quinolin-4-yl]methyl]-N-methylcarbamate
PubChem CID178046563
Molecular FormulaC35H42F2N4O5
Molecular Weight636.74 g/mol
Exact Mass636.31
IUPAC Nametert-butyl N-[[6-[3,4-difluoro-2-[2-[3-[1-(methoxymethoxy)cyclobutyl]-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]quinolin-4-yl]methyl]-N-methylcarbamate
SMILESCOCOC1(c2nn(C)c(C)c2CCOc2c(-c3ccc4nccc(CN(C)C(=O)OC(C)(C)C)c4c3)ccc(F)c2F)CCC1
InChIInChI=1S/C35H42F2N4O5/c1-22-25(32(39-41(22)6)35(15-8-16-35)45-21-43-7)14-18-44-31-26(10-11-28(36)30(31)37)23-9-12-29-27(19-23)24(13-17-38-29)20-40(5)33(42)46-34(2,3)4/h9-13,17,19H,8,14-16,18,20-21H2,1-7H3
InChIKeyQYCUGKYTHOGZNR-UHFFFAOYSA-N
XLogP7.21
TPSA87.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.74
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[3,4-difluoro-2-[2-[3-[1-(methoxymethoxy)cyclobutyl]-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]quinolin-4-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[6-[3,4-difluoro-2-[2-[3-[1-(methoxymethoxy)cyclobutyl]-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]quinolin-4-yl]methyl]-N-methylcarbamate (CID 178046563) is tert-butyl N-[[6-[3,4-difluoro-2-[2-[3-[1-(methoxymethoxy)cyclobutyl]-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]quinolin-4-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[6-[3,4-difluoro-2-[2-[3-[1-(methoxymethoxy)cyclobutyl]-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]quinolin-4-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[6-[3,4-difluoro-2-[2-[3-[1-(methoxymethoxy)cyclobutyl]-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]quinolin-4-yl]methyl]-N-methylcarbamate is COCOC1(c2nn(C)c(C)c2CCOc2c(-c3ccc4nccc(CN(C)C(=O)OC(C)(C)C)c4c3)ccc(F)c2F)CCC1.
What is the InChIKey of tert-butyl N-[[6-[3,4-difluoro-2-[2-[3-[1-(methoxymethoxy)cyclobutyl]-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]quinolin-4-yl]methyl]-N-methylcarbamate?
The InChIKey is QYCUGKYTHOGZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F2N4O5/c1-22-25(32(39-41(22)6)35(15-8-16-35)45-21-43-7)14-18-44-31-26(10-11-28(36)30(31)37)23-9-12-29-27(19-23)24(13-17-38-29)20-40(5)33(42)46-34(2,3)4/h9-13,17,19H,8,14-16,18,20-21H2,1-7H3.
What are the key properties of tert-butyl N-[[6-[3,4-difluoro-2-[2-[3-[1-(methoxymethoxy)cyclobutyl]-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]quinolin-4-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[6-[3,4-difluoro-2-[2-[3-[1-(methoxymethoxy)cyclobutyl]-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]quinolin-4-yl]methyl]-N-methylcarbamate has a molecular weight of 636.74 g/mol, XLogP of 7.21, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-[3,4-difluoro-2-[2-[3-[1-(methoxymethoxy)cyclobutyl]-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]quinolin-4-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 178046563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).